methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 705662
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1c(noc1CN(Cc1nc(on1)C)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccc(cc1)C(=O)OC)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O4/c1-4-22(9-14-18-11(2)25-20-14)10-15-19-16(21-26-15)12-5-7-13(8-6-12)17(23)24-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: NUKABMWYKMPQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.84152
• LogD (pH = 7.4): 2.8816695
• Log P: 2.8822062
• 摩尔折射率: 105.9089 cm^3
• 极化性: 35.562202 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.73
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 8